# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_str2206_sq
_database_code_depnum_ccdc_archive 'CCDC 2170148'
loop_
_audit_author_name
_audit_author_address
'Macarena Poyatos Lorenzo'
;Jaume I University
Spain
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_audit_creation_date             2022-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H54 Cl2 Ir2 N6 O4, 2(C H Cl3)'
_chemical_formula_sum            'C58 H56 Cl8 Ir2 N6 O4'
_chemical_formula_weight         1569.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H58 Cl2 Ir2 N6 O4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.1313(9)
_cell_length_b                   18.4166(6)
_cell_length_c                   16.7444(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.392(3)
_cell_angle_gamma                90
_cell_volume                     8051.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14658
_cell_measurement_temperature    200.1(9)
_cell_measurement_theta_max      71.6000
_cell_measurement_theta_min      3.8400
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    9.053
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -7 8 0.0259
6 7 -8 0.0259
-15 0 -5 0.0809
15 0 5 0.0809
10 -7 -6 0.0454
-9 7 6 0.0010
-16 -5 1 0.0547
16 4 -1 0.0648

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.049
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.6743 -7.4534 7.8218 0.1002 0.7675 0.6332
5.6743 7.4534 -7.8218 -0.1002 -0.7675 -0.6332
-14.9978 0.2356 -4.6727 -0.0875 -0.6633 0.7433
14.9978 -0.2356 4.6727 0.0875 0.6633 -0.7433
9.7705 -7.1020 -6.3585 0.9302 -0.1217 -0.3463
-9.2390 7.4121 6.3791 -0.9434 0.1235 0.3077
-15.5397 -4.6679 1.4467 -0.0056 -0.0205 0.9998
15.7748 4.3496 -1.0679 0.0164 0.0656 -0.9977

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40535
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.903
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.1(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00-120.00  110
  2  ω    -22.00  33.20   0.40   10.00    --  -41.12  38.00 -90.00  138
  3  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00-180.00  110
  4  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00  60.00  110
  5  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00 120.00  110
  6  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00 150.00  110
  7  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00-150.00  110
  8  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00  90.00  110
  9  ω      8.00  42.00   0.40   10.00    --   41.12  81.00-156.46   85
 10  ω      6.00  32.00   0.40   10.00    --   41.12  85.00 -94.64   65
 11  ω      6.00  32.00   0.40   10.00    --   41.12  85.00-171.89   65
 12  ω     61.00 130.20   0.40   10.00    --   41.12 178.00 120.00  173
 13  ω     77.00 176.20   0.40   30.00    --  102.61  45.00   0.00  248
 14  ω     20.00 106.00   0.40   30.00    --  102.61 -94.00-120.00  215
 15  ω     30.00  72.00   0.40   30.00    --  102.61 -45.00-150.00  105
 16  ω    103.00 178.20   0.40   30.00    --  102.61  77.00-180.00  188
 17  ω     30.00  93.20   0.40   30.00    --  102.61 -61.00 120.00  158
 18  ω     30.00  72.00   0.40   30.00    --  102.61 -45.00 150.00  105
 19  ω     74.00 175.20   0.40   30.00    --  102.61  61.00 -60.00  253
 20  ω     30.00  93.20   0.40   30.00    --  102.61 -61.00   0.00  158
 21  ω     26.00  56.80   0.40   30.00    --  102.61 -30.00  30.00   77
 22  ω     72.00 176.00   0.40   30.00    --  102.61  68.00  35.27  260
 23  ω     20.00 106.00   0.40   30.00    --  102.61 -94.00-180.00  215
 24  ω     74.00 175.20   0.40   30.00    --  102.61  58.00-132.47  253
 25  ω     29.00 113.00   0.40   30.00    --  102.61-125.00 150.00  210
 26  ω     74.00 175.20   0.40   30.00    --  102.61  61.00 -80.14  253
 27  ω     -5.00  39.00   0.40   10.00    --  -41.12  19.00 -30.00  110
 28  ω      4.00  30.00   0.40   10.00    --   41.12  89.00  25.99   65
 29  ω      6.00  32.00   0.40   10.00    --   41.12  85.00 146.38   65
 30  ω      6.00  32.00   0.40   10.00    --   41.12  85.00  96.89   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0175534000
_diffrn_orient_matrix_UB_12      -0.0699896000
_diffrn_orient_matrix_UB_13      -0.0411485000
_diffrn_orient_matrix_UB_21      0.0182471000
_diffrn_orient_matrix_UB_22      -0.0310082000
_diffrn_orient_matrix_UB_23      0.0818119000
_diffrn_orient_matrix_UB_31      -0.0532699000
_diffrn_orient_matrix_UB_32      -0.0336764000
_diffrn_orient_matrix_UB_33      0.0102157000
_diffrn_oxdiff_digest_frames     
;
010782dd2459811f28ca789e70355d3d9a04734554f
;
_diffrn_oxdiff_digest_hkl        
;
014326cf410436260da9c4d35814d57f06dcff
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5431
_reflns_number_total             7102
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.314
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1162P)²+51.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2028
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Cl2(0.5) Cl4(0.5) Cl3(0.5) C30(0.5) H30(0.5) Cl6(0.5) Cl5(0.5)
 Cl7(0.5) C29(0.5) H29(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C7(H7), C2(H2), C6(H6), C30(H30), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C21(H21A,H21B), C8(H8A,H8B), C12(H12A,H12B), C20(H20A,H20B),
 C5(H5A,H5B), C4(H4A,H4B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C15(H15), C27(H27), C14(H14), C18(H18), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.35062(2) 0.00072(2) 0.91918(2) 0.04380(17) Uani 1 1 d . U . . .
Cl1 Cl 0.26209(6) -0.03291(9) 0.89935(10) 0.0511(4) Uani 1 1 d . U . . .
C1 C 0.3297(3) 0.0961(4) 0.9710(4) 0.0509(15) Uani 1 1 d . U . . .
N2 N 0.3189(3) 0.1059(3) 1.0477(3) 0.0544(14) Uani 1 1 d . U . . .
C25 C 0.2517(3) -0.2194(4) 1.0259(4) 0.0507(15) Uani 1 1 d . U . . .
O1 O 0.3404(2) -0.1219(3) 1.1567(3) 0.0696(15) Uani 1 1 d . U . . .
O2 O 0.1736(3) -0.0749(3) 1.0991(4) 0.0784(17) Uani 1 1 d . U . . .
C3 C 0.4260(3) 0.0371(4) 0.9071(5) 0.0615(18) Uani 1 1 d . U . . .
H3 H 0.4295 0.0901 0.9090 0.074 Uiso 1 1 calc R . . . .
N3 N 0.2575(3) -0.0980(3) 1.1280(4) 0.0595(14) Uani 1 1 d . U . . .
N1 N 0.3246(3) 0.1625(3) 0.9370(4) 0.0572(15) Uani 1 1 d . U . . .
C28 C 0.2101(4) -0.1128(4) 1.0875(5) 0.0623(17) Uani 1 1 d . U . . .
C13 C 0.2798(4) 0.2022(4) 0.8109(4) 0.0628(18) Uani 1 1 d . U . . .
C19 C 0.3174(3) 0.0471(4) 1.1058(5) 0.0605(18) Uani 1 1 d . U . . .
H19A H 0.3409 0.0580 1.1507 0.073 Uiso 1 1 calc R . . . .
H19B H 0.3287 0.0025 1.0814 0.073 Uiso 1 1 calc R . . . .
C23 C 0.2978(3) -0.2028(4) 1.0672(4) 0.0550(16) Uani 1 1 d . U . . .
C24 C 0.3397(4) -0.2467(5) 1.0592(5) 0.066(2) Uani 1 1 d . U . . .
H24 H 0.3702 -0.2364 1.0877 0.079 Uiso 1 1 calc R . . . .
C15 C 0.2332(5) 0.2838(6) 0.7214(5) 0.084(2) Uani 1 1 d . U . . .
H15 H 0.2327 0.3240 0.6878 0.101 Uiso 1 1 calc R . . . .
C21 C 0.2583(4) -0.0348(4) 1.1819(5) 0.068(2) Uani 1 1 d . U . . .
H21A H 0.2868 -0.0394 1.2205 0.082 Uiso 1 1 calc R . . . .
H21B H 0.2269 -0.0340 1.2110 0.082 Uiso 1 1 calc R . . . .
C27 C 0.1633(4) -0.1921(4) 0.9924(5) 0.0657(19) Uani 1 1 d . U . . .
H27 H 0.1347 -0.1628 0.9979 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2076(3) -0.1760(4) 1.0339(4) 0.0561(16) Uani 1 1 d . U . . .
C22 C 0.3016(3) -0.1383(4) 1.1204(5) 0.0587(16) Uani 1 1 d . U . . .
C7 C 0.3745(3) -0.1118(4) 0.8991(5) 0.0602(17) Uani 1 1 d . U . . .
H7 H 0.3477 -0.1485 0.9037 0.072 Uiso 1 1 calc R . . . .
C14 C 0.2797(5) 0.2630(5) 0.7624(5) 0.076(2) Uani 1 1 d . U . . .
H14 H 0.3094 0.2898 0.7567 0.091 Uiso 1 1 calc R . . . .
C18 C 0.2354(4) 0.1637(5) 0.8197(5) 0.070(2) Uani 1 1 d . U . . .
H18 H 0.2354 0.1233 0.8530 0.084 Uiso 1 1 calc R . . . .
C11 C 0.3108(4) 0.2136(4) 0.9925(5) 0.064(2) Uani 1 1 d . U . . .
C8 C 0.4247(4) -0.1277(5) 0.9462(6) 0.078(2) Uani 1 1 d . U . . .
H8A H 0.4216 -0.1737 0.9737 0.094 Uiso 1 1 calc R . . . .
H8B H 0.4520 -0.1326 0.9089 0.094 Uiso 1 1 calc R . . . .
C12 C 0.3302(4) 0.1777(5) 0.8524(5) 0.0655(19) Uani 1 1 d . U . . .
H12A H 0.3423 0.1344 0.8263 0.079 Uiso 1 1 calc R . . . .
H12B H 0.3557 0.2154 0.8469 0.079 Uiso 1 1 calc R . . . .
C16 C 0.1892(5) 0.2446(6) 0.7313(6) 0.086(3) Uani 1 1 d . U . . .
H16 H 0.1586 0.2587 0.7053 0.103 Uiso 1 1 calc R . . . .
C20 C 0.2632(4) 0.0364(4) 1.1361(6) 0.066(2) Uani 1 1 d . U . . .
H20A H 0.2550 0.0766 1.1708 0.079 Uiso 1 1 calc R . . . .
H20B H 0.2387 0.0368 1.0910 0.079 Uiso 1 1 calc R . . . .
C10 C 0.3070(4) 0.1777(4) 1.0631(5) 0.067(2) Uani 1 1 d . U . . .
C2 C 0.4210(4) 0.0047(4) 0.9835(6) 0.060(2) Uani 1 1 d . U . . .
H2 H 0.4220 0.0394 1.0279 0.072 Uiso 1 1 calc R . . . .
C6 C 0.3739(3) -0.0741(4) 0.8269(5) 0.0611(18) Uani 1 1 d . U . . .
H6 H 0.3458 -0.0885 0.7897 0.073 Uiso 1 1 calc R . . . .
C17 C 0.1907(4) 0.1848(5) 0.7796(6) 0.081(2) Uani 1 1 d . U . . .
H17 H 0.1611 0.1577 0.7855 0.097 Uiso 1 1 calc R . . . .
C5 C 0.4193(4) -0.0418(6) 0.7860(6) 0.084(3) Uani 1 1 d . U . . .
H5A H 0.4387 -0.0809 0.7630 0.101 Uiso 1 1 calc R . . . .
H5B H 0.4066 -0.0110 0.7425 0.101 Uiso 1 1 calc R . . . .
C4 C 0.4545(5) 0.0020(5) 0.8402(8) 0.075(3) Uani 1 1 d . U . . .
H4A H 0.4707 0.0394 0.8094 0.090 Uiso 1 1 calc R . . . .
H4B H 0.4811 -0.0293 0.8630 0.090 Uiso 1 1 calc R . . . .
C9 C 0.4394(4) -0.0701(5) 1.0063(7) 0.078(2) Uani 1 1 d . U . . .
H9A H 0.4764 -0.0692 1.0135 0.094 Uiso 1 1 calc R . . . .
H9B H 0.4255 -0.0831 1.0572 0.094 Uiso 1 1 calc R . . . .
Cl2 Cl 0.1487(3) 0.0860(4) 0.9680(5) 0.119(2) Uani 0.5 1 d . U P . .
Cl4 Cl 0.1152(5) 0.1309(5) 1.1141(7) 0.173(4) Uani 0.5 1 d . U P . .
Cl3 Cl 0.0579(5) 0.0235(9) 1.0260(11) 0.224(6) Uani 0.5 1 d . U P . .
C30 C 0.1157(9) 0.0622(14) 1.0463(18) 0.106(5) Uani 0.5 1 d . U P . .
H30 H 0.1362 0.0239 1.0727 0.127 Uiso 0.5 1 calc R . P . .
Cl6 Cl 0.4528(4) 0.2167(6) 1.0090(11) 0.231(6) Uani 0.5 1 d . U P . .
Cl5 Cl 0.5140(4) 0.3174(5) 1.0952(8) 0.174(4) Uani 0.5 1 d . U P . .
Cl7 Cl 0.4439(4) 0.2104(8) 1.1467(14) 0.269(7) Uani 0.5 1 d . U P . .
C29 C 0.4507(13) 0.2628(14) 1.093(3) 0.186(7) Uani 0.5 1 d . U P . .
H29 H 0.4213 0.2959 1.0911 0.223 Uiso 0.5 1 calc R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Cl1 2.4044(17) . ?
Ir1 C1 2.043(7) . ?
Ir1 C3 2.099(8) . ?
Ir1 C7 2.194(7) . ?
Ir1 C2 2.093(10) . ?
Ir1 C6 2.176(7) . ?
C1 N2 1.338(9) . ?
C1 N1 1.353(9) . ?
N2 C19 1.458(9) . ?
N2 C10 1.384(10) . ?
C25 C25 1.423(14) 7_547 ?
C25 C23 1.396(11) . ?
C25 C26 1.414(11) . ?
O1 C22 1.199(10) . ?
O2 C28 1.203(10) . ?
C3 C2 1.422(13) . ?
C3 C4 1.515(13) . ?
N3 C28 1.416(11) . ?
N3 C21 1.471(10) . ?
N3 C22 1.380(11) . ?
N1 C11 1.381(10) . ?
N1 C12 1.457(10) . ?
C28 C26 1.470(11) . ?
C13 C14 1.384(11) . ?
C13 C18 1.373(14) . ?
C13 C12 1.531(12) . ?
C19 C20 1.537(12) . ?
C23 C24 1.373(12) . ?
C23 C22 1.485(11) . ?
C24 C27 1.420(12) 7_547 ?
C15 C14 1.421(16) . ?
C15 C16 1.374(17) . ?
C21 C20 1.528(12) . ?
C27 C24 1.420(12) 7_547 ?
C27 C26 1.356(12) . ?
C7 C8 1.530(12) . ?
C7 C6 1.393(12) . ?
C18 C17 1.378(14) . ?
C11 C10 1.362(12) . ?
C8 C9 1.500(14) . ?
C16 C17 1.367(14) . ?
C2 C9 1.504(12) . ?
C6 C5 1.515(13) . ?
C5 C4 1.501(15) . ?
Cl2 C30 1.66(3) . ?
Cl4 C30 1.70(3) . ?
Cl3 C30 1.69(3) . ?
Cl6 Cl7 2.33(3) . ?
Cl6 C29 1.65(5) . ?
Cl5 C29 1.93(4) . ?
Cl7 C29 1.34(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 Cl1 90.4(2) . . ?
C1 Ir1 C3 92.0(3) . . ?
C1 Ir1 C7 163.7(3) . . ?
C1 Ir1 C2 89.8(3) . . ?
C1 Ir1 C6 159.0(3) . . ?
C3 Ir1 Cl1 166.1(2) . . ?
C3 Ir1 C7 90.7(3) . . ?
C3 Ir1 C6 81.0(3) . . ?
C7 Ir1 Cl1 90.8(2) . . ?
C2 Ir1 Cl1 154.1(3) . . ?
C2 Ir1 C3 39.7(4) . . ?
C2 Ir1 C7 82.1(3) . . ?
C2 Ir1 C6 97.0(3) . . ?
C6 Ir1 Cl1 92.0(2) . . ?
C6 Ir1 C7 37.2(3) . . ?
N2 C1 Ir1 126.5(5) . . ?
N2 C1 N1 105.1(6) . . ?
N1 C1 Ir1 128.4(5) . . ?
C1 N2 C19 123.5(6) . . ?
C1 N2 C10 111.5(6) . . ?
C10 N2 C19 124.9(6) . . ?
C23 C25 C25 120.5(9) . 7_547 ?
C23 C25 C26 121.3(7) . . ?
C26 C25 C25 118.2(9) . 7_547 ?
C2 C3 Ir1 70.0(5) . . ?
C2 C3 C4 123.5(8) . . ?
C4 C3 Ir1 115.2(6) . . ?
C28 N3 C21 115.8(7) . . ?
C22 N3 C28 124.7(7) . . ?
C22 N3 C21 119.5(7) . . ?
C1 N1 C11 110.9(6) . . ?
C1 N1 C12 124.8(6) . . ?
C11 N1 C12 124.2(6) . . ?
O2 C28 N3 119.7(7) . . ?
O2 C28 C26 122.8(8) . . ?
N3 C28 C26 117.4(7) . . ?
C14 C13 C12 119.1(9) . . ?
C18 C13 C14 119.9(9) . . ?
C18 C13 C12 121.0(7) . . ?
N2 C19 C20 111.4(7) . . ?
C25 C23 C22 120.4(7) . . ?
C24 C23 C25 119.8(7) . . ?
C24 C23 C22 119.7(8) . . ?
C23 C24 C27 120.1(8) . 7_547 ?
C16 C15 C14 120.2(9) . . ?
N3 C21 C20 111.8(7) . . ?
C26 C27 C24 120.7(8) . 7_547 ?
C25 C26 C28 119.3(7) . . ?
C27 C26 C25 120.6(7) . . ?
C27 C26 C28 120.1(7) . . ?
O1 C22 N3 120.5(7) . . ?
O1 C22 C23 122.6(8) . . ?
N3 C22 C23 116.8(7) . . ?
C8 C7 Ir1 110.2(5) . . ?
C6 C7 Ir1 70.7(4) . . ?
C6 C7 C8 121.4(8) . . ?
C13 C14 C15 118.9(11) . . ?
C13 C18 C17 120.3(9) . . ?
C10 C11 N1 106.5(7) . . ?
C9 C8 C7 113.6(7) . . ?
N1 C12 C13 112.2(7) . . ?
C17 C16 C15 119.3(11) . . ?
C21 C20 C19 112.0(7) . . ?
C11 C10 N2 106.0(7) . . ?
C3 C2 Ir1 70.4(5) . . ?
C3 C2 C9 124.9(9) . . ?
C9 C2 Ir1 111.3(6) . . ?
C7 C6 Ir1 72.1(4) . . ?
C7 C6 C5 127.4(9) . . ?
C5 C6 Ir1 108.6(6) . . ?
C16 C17 C18 121.3(12) . . ?
C4 C5 C6 114.1(8) . . ?
C5 C4 C3 111.7(9) . . ?
C8 C9 C2 114.1(8) . . ?
Cl2 C30 Cl4 110.5(15) . . ?
Cl2 C30 Cl3 116.2(19) . . ?
Cl3 C30 Cl4 114.6(16) . . ?
C29 Cl6 Cl7 34.0(15) . . ?
C29 Cl7 Cl6 44(2) . . ?
Cl6 C29 Cl5 103(3) . . ?
Cl7 C29 Cl6 102.3(19) . . ?
Cl7 C29 Cl5 120(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C1 N2 C19 -4.0(11) . . . . ?
Ir1 C1 N2 C10 178.9(6) . . . . ?
Ir1 C1 N1 C11 -178.7(6) . . . . ?
Ir1 C1 N1 C12 4.4(12) . . . . ?
Ir1 C3 C2 C9 102.8(9) . . . . ?
Ir1 C3 C4 C5 10.9(12) . . . . ?
Ir1 C7 C8 C9 12.0(11) . . . . ?
Ir1 C7 C6 C5 100.1(8) . . . . ?
Ir1 C2 C9 C8 33.2(11) . . . . ?
Ir1 C6 C5 C4 33.9(11) . . . . ?
C1 N2 C19 C20 -115.3(8) . . . . ?
C1 N2 C10 C11 -0.2(11) . . . . ?
C1 N1 C11 C10 -0.3(11) . . . . ?
C1 N1 C12 C13 113.9(9) . . . . ?
N2 C1 N1 C11 0.2(9) . . . . ?
N2 C1 N1 C12 -176.8(8) . . . . ?
N2 C19 C20 C21 167.1(7) . . . . ?
C25 C25 C23 C24 -1.5(12) 7_547 . . . ?
C25 C25 C23 C22 179.1(8) 7_547 . . . ?
C25 C25 C26 C28 179.5(8) 7_547 . . . ?
C25 C25 C26 C27 -0.7(12) 7_547 . . . ?
C25 C23 C24 C27 1.5(12) . . . 7_547 ?
C25 C23 C22 O1 -179.8(7) . . . . ?
C25 C23 C22 N3 1.8(10) . . . . ?
O2 C28 C26 C25 -177.7(8) . . . . ?
O2 C28 C26 C27 2.6(13) . . . . ?
C3 C2 C9 C8 -47.1(13) . . . . ?
N3 C28 C26 C25 0.9(11) . . . . ?
N3 C28 C26 C27 -178.8(7) . . . . ?
N3 C21 C20 C19 -73.0(10) . . . . ?
N1 C1 N2 C19 177.1(7) . . . . ?
N1 C1 N2 C10 0.0(9) . . . . ?
N1 C11 C10 N2 0.3(11) . . . . ?
C28 N3 C21 C20 -80.1(9) . . . . ?
C28 N3 C22 O1 179.8(7) . . . . ?
C28 N3 C22 C23 -1.7(11) . . . . ?
C13 C18 C17 C16 -1.0(14) . . . . ?
C19 N2 C10 C11 -177.3(8) . . . . ?
C23 C25 C26 C28 -0.8(11) . . . . ?
C23 C25 C26 C27 178.9(7) . . . . ?
C24 C23 C22 O1 0.7(12) . . . . ?
C24 C23 C22 N3 -177.7(7) . . . . ?
C24 C27 C26 C25 0.6(12) 7_547 . . . ?
C24 C27 C26 C28 -179.6(8) 7_547 . . . ?
C15 C16 C17 C18 1.2(14) . . . . ?
C21 N3 C28 O2 -0.6(11) . . . . ?
C21 N3 C28 C26 -179.3(7) . . . . ?
C21 N3 C22 O1 -0.5(11) . . . . ?
C21 N3 C22 C23 177.9(7) . . . . ?
C26 C25 C23 C24 178.9(7) . . . . ?
C26 C25 C23 C22 -0.6(11) . . . . ?
C22 N3 C28 O2 179.0(7) . . . . ?
C22 N3 C28 C26 0.4(11) . . . . ?
C22 N3 C21 C20 100.3(9) . . . . ?
C22 C23 C24 C27 -179.0(7) . . . 7_547 ?
C7 C8 C9 C2 -29.7(13) . . . . ?
C7 C6 C5 C4 -47.5(14) . . . . ?
C14 C13 C18 C17 0.9(12) . . . . ?
C14 C13 C12 N1 132.4(8) . . . . ?
C14 C15 C16 C17 -1.3(14) . . . . ?
C18 C13 C14 C15 -1.0(12) . . . . ?
C18 C13 C12 N1 -49.2(10) . . . . ?
C11 N1 C12 C13 -62.7(11) . . . . ?
C8 C7 C6 Ir1 -102.4(7) . . . . ?
C8 C7 C6 C5 -2.3(12) . . . . ?
C12 N1 C11 C10 176.6(8) . . . . ?
C12 C13 C14 C15 177.4(8) . . . . ?
C12 C13 C18 C17 -177.5(8) . . . . ?
C16 C15 C14 C13 1.2(13) . . . . ?
C10 N2 C19 C20 61.4(11) . . . . ?
C2 C3 C4 C5 92.8(12) . . . . ?
C6 C7 C8 C9 91.1(11) . . . . ?
C6 C5 C4 C3 -29.9(13) . . . . ?
C4 C3 C2 Ir1 -107.6(9) . . . . ?
C4 C3 C2 C9 -4.9(14) . . . . ?
Cl6 Cl7 C29 Cl5 -113(3) . . . . ?
Cl7 Cl6 C29 Cl5 125(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.366
_oxdiff_exptl_absorpt_empirical_full_min 0.489
